In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP02019C3S
Common Name	PE(20:4(5E,8E,11E,14E)/12:0)
Systematic Name	1-(5E,8E,11E,14E-eicosatetraenoyl)-2-dodecanoyl-sn-glycero-3- phosphoethanolamine
Synonyms	PE(32:4); PE(12:0_20:4)
Exact Mass	683.4526 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C37H66NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Diacylglycerophosphoethanolamines [GP0201]
PubChem Compound ID (CID)	-
InChIKey	WBRPYZVAYWBOLV-NDDAXGJNSA-N
InChI	InChI=1S/C37H66NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-36(39)4 3-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-21-12-10-8-6-4-2/h11,13, 15-16,18-19,22-23,35H,3-10,12,14,17,20-21,24-34,38H2,1-2H3,(H,41,42)/b13-11+,16- 15+,19-18+,23-22+/t35-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCC)=O)COC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC) =O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)